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Chemical ID: 4821188
Chemical ID:
4821188
Name [?]:
None
SMILES [?]:
CC1(CC2(CCO1)N3C(CC(=N3)c4ccc(cc4Cl)Cl)c5cc(ccc5O2)Br)C
InChi [?]:
InChI=1/C22H21BrCl2N2O2/c1-21(2)12-22(7-8-28-21)27-19(16-9-13(23)3-6-20(16)29-22)11-18(26-27)15-5-4-14(24)10-17(15)25/h3-6,9-10,19H,7-8,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,24,15,14,25,5,6,22,17,10,3,23,16,13,21,18,11,9,26,2,4,28,20,19,12,8,7,27/E:(1,2)/rA:29cCCCCCCONCCCNCCCCCCClClCCCCCCOBrC/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s18;s16;s9;s21;d22;s23;d24;d21s25;s4s26;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21BrCl2N2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.7175 |
Area: | 586.028 |
Solvation: | -3.93315 |
Coulombic: | -22.9582 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 496.224 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.86 |
LogP (Chemaxon): | 6.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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